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BDBM318034

E3L014075
Internal ID: BDB014075
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB014075/BDB014075.sdf
Basic Properties
Compound ID
E3L014075
Internal ID
BDB014075
Molecular formula
C20H24F3N5O
Molecular weight
407.440000
Exact mass
407.193295
XLogP
2.4933
TPSA
55.4700
HBA / HBD
5 / 1
Rotatable bonds
3
Heavy atoms / rings
29 / 4
Activity summary
IC50 unknown 95700.00000000 nM
1 activity record(s) imported
InChIKey
VLKQIEMXMFAOES-UHFFFAOYSA-N
SMILES
CN1CCCc2c1nc(N1CCN(Cc3ccccc3C(F)(F)F)CC1)[nH]c2=O
Aliases
BDBM318034 (preferred) 8-Methyl-2-[4-[[2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-3,5,6,7-tetrahydropyrido[2,3-d]pyrimidin-4-one (source_name) BDBM318034 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
P09874 PARP1;ADPRT;PPOL
Poly [ADP-ribose] polymerase 1		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM318034 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM318034 Open - 10.7270/Q26112CZ
PubChem CID136987034 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN1CCCc2c1nc(N1CCN(Cc3ccccc3C(F)(F)F)CC1)[nH]c2=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB014075/BDB014075.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB014075/BDB014075.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB014075/BDB014075.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB014075/BDB014075.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB014075/BDB014075.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM318034 IC50 95700 nM Low DOI: 10.7270/Q26112CZ 1